(5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one

C22H27NO3 — CID 102479868

IUPAC(5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
SMILESCC[C@H]1[C@@H](OCc2ccccc2)CCC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C22H27NO3/c1-3-20-21(26-16-18-7-5-4-6-8-18)13-14-22(24)23(20)15-17-9-11-19(25-2)12-10-17/h4-12,20-21H,3,13-16H2,1-2H3/t20-,21-/m0/s1
InChIKeyMKPPTCXIKZYTAF-SFTDATJTSA-N
MW353.46 g/mol
LogP4.18
Rot. Bonds7

About (5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one

(5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one (PubChem CID 102479868) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
PubChem CID102479868
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
SMILESCC[C@H]1[C@@H](OCc2ccccc2)CCC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C22H27NO3/c1-3-20-21(26-16-18-7-5-4-6-8-18)13-14-22(24)23(20)15-17-9-11-19(25-2)12-10-17/h4-12,20-21H,3,13-16H2,1-2H3/t20-,21-/m0/s1
InChIKeyMKPPTCXIKZYTAF-SFTDATJTSA-N
XLogP4.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,6R)-6-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 11235798
(5S,6S)-1-[(4-methoxyphenyl)methyl]-6-phenyl-5-phenylmethoxypiperidin-2-one
CID 102479873
(4R,5S)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060614
(4R,5R)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060621
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one
CID 122621996
(5S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxy-6-prop-2-enylpiperidin-2-one
CID 141068643
(2R,3R)-1-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-2-(trifluoromethyl)azetidine
CID 172541746
1-[(4-methoxyphenyl)methyl]-3-phenylmethoxy-2-(trifluoromethyl)azetidine
CID 178065868

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one?
The IUPAC name of (5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one (CID 102479868) is (5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one.
What is the SMILES notation for (5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one?
The canonical SMILES for (5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one is CC[C@H]1[C@@H](OCc2ccccc2)CCC(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of (5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one?
The InChIKey is MKPPTCXIKZYTAF-SFTDATJTSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-20-21(26-16-18-7-5-4-6-8-18)13-14-22(24)23(20)15-17-9-11-19(25-2)12-10-17/h4-12,20-21H,3,13-16H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one?
(5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one has a molecular weight of 353.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one is sourced from PubChem (CID 102479868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).